A quantitative structure–property relationship for determination of enthalpy of fusion of pure compounds

Gharagheizi, Farhad; Gohar, Mohammad Reza Samiee; Vayeghan, Mahsa Ghotbi

doi:10.1007/s10973-011-1727-y

Cited by 26 publications

(23 citation statements)

References 69 publications

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“…Similar to every other property taken into account in this study, it is directly related to the intermolecular relations between ions constituting ILs. The value of Δ H F is normally considered to be the effect of molecular packing in crystals [ 29 ] or hydrogen bond formation [ 30 ]. Due to the reasons discussed earlier (the specific nature of the descriptors used here), we can only provide a simplified explanation of the trends observed in our data set.…”

Section: Resultsmentioning

confidence: 99%

ILPC: simple chemometric tool supporting the design of ionic liquids

et al. 2016

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BackgroundIonic liquids (ILs) found a variety of applications in today’s chemistry. Since their properties depend on the ions constituting particular ionic liquid, it is possible to synthetize IL with desired specification, dependently on its further function. However, this task is not trivial, since knowledge regarding the influence of particular ion on the property of concern is crucial. Therefore, there is a strong need for new, fast and inexpensive methods supporting the process of ionic liquids’ design, making it possible to predefine IL’s properties even before the synthesis.ResultsWe have developed a simple tool (called Ionic Liquid PhysicoChemical predictor: ILPC) that allows for the simultaneous qualitative prediction of four physicochemical properties of ionic liquids: viscosity, n-octanol–water partition coefficient, solubility and enthalpy of fusion. By the means of Principal Component Analysis, we studied 172 ILs and defined distribution trends of those four properties, dependently on the ILs structures. We proved that the qualitative prediction of mentioned properties could be performed on the basis of most simple information we can deliver about ILs, which are their molecular formulas.ConclusionsCreated tool presented in this paper allows fast, pre-synthesis screening of ILs, with the omission of any experimental steps. It can be helpful in the process of designing ILs with preferred properties. We proved that the information encrypted in molecular formula of ionic liquid could be a valuable source of knowledge regarding the IL’s viscosity, n-octanol–water partition coefficient, solubility and enthalpy of fusion. Moreover, we proved that the influence of both ions, constituting the IL, on each of those four properties indicates same, additive trend.Graphical AbstractSchematic representation of ILPC performance - the exact position of the ionic liquid on the linear map is determined by its chemical structureElectronic supplementary materialThe online version of this article (doi:10.1186/s13321-016-0152-4) contains supplementary material, which is available to authorized users.

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Section: Resultsmentioning

confidence: 99%

ILPC: simple chemometric tool supporting the design of ionic liquids

et al. 2016

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“…Experimental or estimated results of thermodynamic properties of sublimation and vaporization enthalpy of several long chain alcohols have been reported by researchers [1][2][3][4][5][6][7][8][9][10][11][12]. Also, heat of formation of them in the liquid and solid phase are available.…”

Section: Introductionmentioning

confidence: 99%

“…The quantitative structure-property relationship (QSPR) method has been utilized to predict the ΔH fus . The QSPR-based methods were often used to predict the ΔH fus of particular chemical categories of compounds [6][7][8][9][10]. No additional comments will be done about these methods because they were proposed for especial purposes and cannot be applied for general chemicals.…”

Section: Introductionmentioning

confidence: 99%

The Published Fusion Enthalpy and its Influence on Solubility Estimation for Alcohols

2019

International Journal of Advanced Research in Chemical Science

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This paper aims to compare two different methods of estimating enthalpy of fusion and identify the one which is closer to the already published value. The n-long chain alcohols such asn-octanol(C8), dodecanol(C12), tridecanol(C13), tetradecanol(C14), pentadecanol(C15), hexadecanol(C16), heptadecanol(C17), octadecanol(C18), nonadecanol(C19)and eicosanol(C20)were the systems used for testing the methods. The experimental or estimateddata was available in the literature, and comparisons enabled the determination of the relative deviations for the compounds studied. It was expected that the enthalpy of fusion could be well evaluated by using sublimation and vaporization enthalpy as well as with the use of liquid and solid enthalpies of formation for the compound. However, when the results were compared with the literature ones, it was found that there are problems with the data published (experimental or not) because of the high relative deviations presented. Then, the prediction of solid-liquid equilibrium (SLE)had errors due to the high inconsistencepresented by this thermophysical property specially for C14, C15, C16 and C18. Thefirst method, which used the liquid and solid enthalpy of formationcan be used without restrictions and the second one had a better estimative of fusion enthalpy justfor some of the alcohols tested.

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“…Topological indices (TIs), as molecular descriptors, are important tools in QSPR/QSAR studies [1][2][3][4][5][6][7][8][9][10][11]. A topological index is a graph invariant number calculated from a graph representing a molecule.…”

Section: Introductionmentioning

confidence: 99%

“…(1/D ) 2    (6) Within this paper, a version of this index is calculated from the inverse of the squared elements of the distance matrix, according to eq. (7):…”

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confidence: 99%

Entropy Prediction of Benzene Derivatives Using Topological Indices

Hosseini¹,

Shafiei²

2017

Studia UBB Chemia

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ABSTRACT. In this study, a QSPR study relating topological indices to the entropy of 69 benzene derivatives is reported. The entropy values were calculated at HF level of theory (6-31 G basis sets) by Gussian 98.Multiple linear regression (MLR) provided good models with three to seven independent variables. The best model obtained is based on three descriptors: Randić, Wiener and Szeged topological indices

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A quantitative structure–property relationship for determination of enthalpy of fusion of pure compounds

Cited by 26 publications

References 69 publications

ILPC: simple chemometric tool supporting the design of ionic liquids

ILPC: simple chemometric tool supporting the design of ionic liquids

The Published Fusion Enthalpy and its Influence on Solubility Estimation for Alcohols

Entropy Prediction of Benzene Derivatives Using Topological Indices

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